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Feature - Computational chemistry suite goes open source

Feature - Computational chemistry suite goes open source


An image generated using NWChem.

Image courtesy Eric Bylaska, EMSL.

A widely-used suite of computational chemistry software, NWChem, was released as open source on 29 September 2010.

The suite, which has already been used on conventional workstations clusters and high-performance supercomputers, has already been downloaded over 500 times.

Currently, the NWChem core development team is working on porting the code to work with GPUs and in cloud computing environments.

"It's a very comprehensive software suite and covers almost all the theoretical approaches currently being used by computational chemists and materials scientists who use first-principles quantum mechanical calculations in their research," said Niri Govind, a member of the NWChem core development team based at the Environmental Molecular Sciences Laboratory at Pacific Northwest National Laboratory.

NWChem first came on the scene in the mid-1990s. Today, it's used at over 2700 sites worldwide, and is cited in approximately 150 papers each year. Yet until now, principal investigators had to submit a signed user agreement to gain access to the code; once submitted, it would take one or two days for EMSL staff to review and approve a given signed user agreement. As an open source software suite, however, anyone can download NWChem without delay.

"This allows the code to be freely accessible to researchers, postdocs, graduate students," Govind said. "An open source model is a very valuable approach in science and gives one the opportunity to experiment with new ideas and contribute to the development of the underlying theory and computational approaches."

As with other open source software, community members are invited to contribute. Nonetheless, the NWChem team at EMSL will continue to develop the software, according to Govind.

"The open source community development is in addition to the in-house development," he explained. "We have established policies and conduits for the external community to contribute back their developments as well."

-Miriam Boon, iSGTW

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